Structural, electronic and elastic properties of FeBO3(B = Ti, Sn, Si, Zr) ilmenite: a density functional theory study

RSC Advances ◽  
2014 ◽  
Vol 4 (104) ◽  
pp. 59839-59846 ◽  
Author(s):  
R. A. P. Ribeiro ◽  
S. R. de Lázaro
Keyword(s):  
Density Functional Theory ◽  
Elastic Properties ◽  
Density Functional ◽  
Dft Study ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Ilmenite Structure

A DFT study to investigate the effects of B-cation replacement on the ilmenite structure structural, electronic and elastic properties is reported.

Density functional theory study of the substituent effect on the structure, conformation and vibrational spectra in halosubstituted anilines

RSC Advances ◽  
2016 ◽  
Vol 6 (72) ◽  
pp. 67794-67804 ◽  
Author(s):  
Kabiru Haruna ◽  
Asem A. Alenaizan ◽  
Abdulaziz A. Al-Saadi
Keyword(s):  
Density Functional Theory ◽  
Vibrational Spectra ◽  
Substituent Effect ◽  
Density Functional ◽  
Spectroscopic Properties ◽  
Dft Study ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Complete Set

A comparative density functional theory (DFT) study exploring the structural and spectroscopic properties of the complete set of halosubstituted anilines with the halogens being F, Cl and Br was carried out.

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